# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1940909'
loop_
_audit_author_name
_audit_author_address
'Xiaopeng Xuan'
;Henan normal university
China
;
_audit_update_record             
;
2019-08-25 deposited with the CCDC.	2019-08-28 downloaded from the CCDC.
;
_audit_creation_date             2019-01-22
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.5(C40 H32 Cl4 N4 Zn2)'
_chemical_formula_sum            'C20 H16 Cl2 N2 Zn'
_chemical_formula_weight         420.62
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   8.7877(6)
_cell_length_b                   8.7877(6)
_cell_length_c                   24.203(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1869.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4973
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.47

_shelx_estimated_absorpt_T_max   0.750
_shelx_estimated_absorpt_T_min   0.636
_exptl_absorpt_coefficient_mu    1.604
_exptl_absorpt_correction_T_max  0.7503
_exptl_absorpt_correction_T_min  0.6362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            9958
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.481
_diffrn_reflns_theta_min         2.466
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_collimation    .
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.599
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1655
_reflns_number_total             1743
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.166
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 
;
 Flack (1983), 653 Friedel pairs
 Flack x determined using 604 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(7)

_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1743
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0226
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0260P)²+0.4194P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0583
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.45184(4) 1.45184(4) 0.000000 0.02860(15) Uani 1 2 d S T P . .
Cl1 Cl 0.40592(10) 1.66813(9) 0.04392(3) 0.0428(2) Uani 1 1 d . . . . .
N1 N 0.4342(3) 1.2833(3) 0.05774(9) 0.0286(6) Uani 1 1 d . . . . .
C1 C 0.3613(4) 1.3018(4) 0.10590(13) 0.0374(8) Uani 1 1 d . . . . .
H1 H 0.315434 1.394997 0.113238 0.045 Uiso 1 1 calc R . . . .
C2 C 0.3516(4) 1.1882(4) 0.14500(13) 0.0369(8) Uani 1 1 d . . . . .
H2 H 0.299137 1.205672 0.177756 0.044 Uiso 1 1 calc R . . . .
C3 C 0.4198(3) 1.0472(3) 0.13583(11) 0.0270(6) Uani 1 1 d . . . . .
C4 C 0.4984(4) 1.0320(3) 0.08580(12) 0.0308(7) Uani 1 1 d . . . . .
H4 H 0.548352 0.941388 0.077707 0.037 Uiso 1 1 calc R . . . .
C5 C 0.5021(3) 1.1489(3) 0.04897(12) 0.0317(7) Uani 1 1 d . . . . .
H5 H 0.554547 1.134760 0.015983 0.038 Uiso 1 1 calc R . . . .
C6 C 0.4045(3) 0.9258(3) 0.17606(12) 0.0287(6) Uani 1 1 d . . . . .
H6 H 0.334838 0.939527 0.204555 0.034 Uiso 1 1 calc R . . . .
C7 C 0.4832(3) 0.7954(3) 0.17518(12) 0.0288(7) Uani 1 1 d . . . . .
H7 H 0.555694 0.784729 0.147446 0.035 Uiso 1 1 calc R . . . .
C8 C 0.3443(3) 0.6557(3) 0.250000 0.0272(8) Uani 1 2 d S T P . .
H8 H 0.269452 0.730551 0.250001 0.033 Uiso 1 2 calc RS T P . .
C9 C 0.4662(3) 0.6684(3) 0.21359(11) 0.0278(6) Uani 1 1 d . . . . .
C10 C 0.5774(4) 0.5542(4) 0.21393(13) 0.0407(8) Uani 1 1 d . . . . .
H10 H 0.659116 0.559970 0.189620 0.049 Uiso 1 1 calc R . . . .
C11 C 0.5666(4) 0.4334(4) 0.250000 0.0491(12) Uani 1 2 d S T P . .
H11 H 0.641418 0.358578 0.249999 0.059 Uiso 1 2 calc RS T P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.03082(18) 0.03082(18) 0.0242(2) 0.00081(15) -0.00081(15) -0.0080(2)
Cl1 0.0624(6) 0.0326(4) 0.0334(4) -0.0055(3) -0.0052(4) -0.0087(4)
N1 0.0295(13) 0.0319(13) 0.0244(12) 0.0011(10) 0.0023(11) -0.0043(11)
C1 0.0412(19) 0.0363(18) 0.0348(18) 0.0049(14) 0.0101(14) 0.0087(15)
C2 0.0398(19) 0.0429(19) 0.0281(16) 0.0026(14) 0.0127(15) 0.0062(15)
C3 0.0256(14) 0.0299(15) 0.0254(14) -0.0026(13) -0.0003(11) -0.0048(12)
C4 0.0379(16) 0.0242(15) 0.0303(15) -0.0049(13) 0.0079(12) -0.0057(13)
C5 0.0384(17) 0.0312(16) 0.0257(15) -0.0058(13) 0.0083(13) -0.0063(13)
C6 0.0309(15) 0.0328(17) 0.0223(13) -0.0006(13) 0.0050(12) -0.0025(13)
C7 0.0306(17) 0.0356(17) 0.0202(14) -0.0030(12) 0.0027(12) -0.0023(13)
C8 0.0283(12) 0.0283(12) 0.025(2) -0.0027(14) -0.0027(14) 0.0022(17)
C9 0.0304(16) 0.0295(15) 0.0236(14) -0.0032(12) -0.0029(13) -0.0013(13)
C10 0.0356(17) 0.0420(18) 0.0447(18) 0.0009(16) 0.0128(15) 0.0054(15)
C11 0.0415(17) 0.0415(17) 0.064(3) 0.013(2) 0.013(2) 0.017(2)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Cl1 2.2148(8) . ?
Zn1 Cl1 2.2148(8) 7_465 ?
Zn1 N1 2.042(2) 7_465 ?
Zn1 N1 2.043(2) . ?
N1 C1 1.340(4) . ?
N1 C5 1.340(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.378(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.394(4) . ?
C3 C4 1.400(4) . ?
C3 C6 1.451(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.360(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.338(4) . ?
C7 H7 0.9300 . ?
C7 C9 1.460(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.392(3) 8_665 ?
C8 C9 1.392(3) . ?
C9 C10 1.401(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.378(4) . ?
C11 H11 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Zn1 Cl1 122.89(5) . 7_465 ?
N1 Zn1 Cl1 105.15(7) . 7_465 ?
N1 Zn1 Cl1 105.14(7) 7_465 . ?
N1 Zn1 Cl1 106.28(7) . . ?
N1 Zn1 Cl1 106.28(7) 7_465 7_465 ?
N1 Zn1 N1 110.99(14) 7_465 . ?
C1 N1 Zn1 122.9(2) . . ?
C1 N1 C5 117.2(3) . . ?
C5 N1 Zn1 119.81(19) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.6(3) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.5(3) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 C4 115.8(3) . . ?
C2 C3 C6 120.5(2) . . ?
C4 C3 C6 123.8(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
N1 C5 C4 123.4(3) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C3 C6 H6 117.6 . . ?
C7 C6 C3 124.8(3) . . ?
C7 C6 H6 117.6 . . ?
C6 C7 H7 116.9 . . ?
C6 C7 C9 126.2(3) . . ?
C9 C7 H7 116.9 . . ?
C9 C8 H8 119.2 . . ?
C9 C8 H8 119.2 8_665 . ?
C9 C8 C9 121.6(4) . 8_665 ?
C8 C9 C7 122.9(3) . . ?
C8 C9 C10 118.4(3) . . ?
C10 C9 C7 118.7(3) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C10 120.5(4) . 8_665 ?
C10 C11 H11 119.8 8_665 . ?
C10 C11 H11 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N1 C1 C2 -179.1(3) . . . . ?
Zn1 N1 C5 C4 178.6(2) . . . . ?
N1 C1 C2 C3 0.5(5) . . . . ?
C1 N1 C5 C4 1.0(4) . . . . ?
C1 C2 C3 C4 1.0(5) . . . . ?
C1 C2 C3 C6 -177.6(3) . . . . ?
C2 C3 C4 C5 -1.5(4) . . . . ?
C2 C3 C6 C7 -169.6(3) . . . . ?
C3 C4 C5 N1 0.6(5) . . . . ?
C3 C6 C7 C9 -177.3(3) . . . . ?
C4 C3 C6 C7 12.0(5) . . . . ?
C5 N1 C1 C2 -1.5(5) . . . . ?
C6 C3 C4 C5 177.0(3) . . . . ?
C6 C7 C9 C8 12.8(4) . . . . ?
C6 C7 C9 C10 -167.2(3) . . . . ?
C7 C9 C10 C11 179.2(2) . . . . ?
C8 C9 C10 C11 -0.8(4) . . . . ?
C9 C8 C9 C7 -179.6(3) 8_665 . . . ?
C9 C8 C9 C10 0.4(2) 8_665 . . . ?
C9 C10 C11 C10 0.4(2) . . . 8_665 ?

_shelx_res_file                  
;
TITL A in P4(3)2(1)2
    a.res
    created by SHELXL-2018/3 at 15:13:10 on 22-Jan-2019
CELL 0.71073 8.7877 8.7877 24.2033 90 90 90
ZERR 4 0.0006 0.0006 0.0033 0 0 0
LATT -1
SYMM -X,-Y,0.5+Z
SYMM 0.5-Y,0.5+X,0.75+Z
SYMM 0.5+Y,0.5-X,0.25+Z
SYMM 0.5-X,0.5+Y,0.75-Z
SYMM 0.5+X,0.5-Y,0.25-Z
SYMM +Y,+X,-Z
SYMM -Y,-X,0.5-Z
SFAC C H Cl N Zn
UNIT 80 64 8 8 4

L.S. 10
PLAN  5
SIZE 0.31 0.28 0.19
TEMP 23
BOND $H
HTAB
CONF
fmap 2
acta
OMIT -3 51
REM <olex2.extras>
REM <HklSrc "%.\\A.hkl">
REM </olex2.extras>

WGHT    0.026000    0.419400
FVAR       0.13450
ZN1   5    0.451842    1.451842    0.000000    10.50000    0.03082    0.03082 =
         0.02416    0.00081   -0.00081   -0.00798
CL1   3    0.405917    1.668134    0.043918    11.00000    0.06236    0.03264 =
         0.03338   -0.00552   -0.00515   -0.00868
N1    4    0.434219    1.283251    0.057739    11.00000    0.02949    0.03188 =
         0.02441    0.00112    0.00230   -0.00431
C1    1    0.361302    1.301787    0.105905    11.00000    0.04118    0.03633 =
         0.03475    0.00495    0.01012    0.00866
AFIX  43
H1    2    0.315434    1.394997    0.113238    11.00000   -1.20000
AFIX   0
C2    1    0.351611    1.188164    0.144998    11.00000    0.03975    0.04286 =
         0.02813    0.00255    0.01270    0.00621
AFIX  43
H2    2    0.299137    1.205672    0.177756    11.00000   -1.20000
AFIX   0
C3    1    0.419825    1.047246    0.135827    11.00000    0.02558    0.02990 =
         0.02537   -0.00257   -0.00029   -0.00476
C4    1    0.498403    1.031986    0.085802    11.00000    0.03793    0.02421 =
         0.03030   -0.00495    0.00791   -0.00567
AFIX  43
H4    2    0.548352    0.941388    0.077707    11.00000   -1.20000
AFIX   0
C5    1    0.502134    1.148858    0.048969    11.00000    0.03840    0.03115 =
         0.02568   -0.00583    0.00828   -0.00629
AFIX  43
H5    2    0.554547    1.134760    0.015983    11.00000   -1.20000
AFIX   0
C6    1    0.404493    0.925785    0.176060    11.00000    0.03088    0.03281 =
         0.02232   -0.00060    0.00503   -0.00248
AFIX  43
H6    2    0.334838    0.939527    0.204555    11.00000   -1.20000
AFIX   0
C7    1    0.483221    0.795447    0.175175    11.00000    0.03061    0.03557 =
         0.02017   -0.00296    0.00267   -0.00226
AFIX  43
H7    2    0.555694    0.784729    0.147446    11.00000   -1.20000
AFIX   0
C8    1    0.344283    0.655717    0.250000    10.50000    0.02829    0.02829 =
         0.02513   -0.00266   -0.00266    0.00218
AFIX  43
H8    2    0.269452    0.730551    0.250001    10.50000   -1.20000
AFIX   0
C9    1    0.466195    0.668444    0.213593    11.00000    0.03044    0.02946 =
         0.02357   -0.00322   -0.00295   -0.00128
C10   1    0.577372    0.554213    0.213934    11.00000    0.03557    0.04196 =
         0.04468    0.00091    0.01282    0.00541
AFIX  43
H10   2    0.659116    0.559970    0.189620    11.00000   -1.20000
AFIX   0
C11   1    0.566587    0.433413    0.250000    10.50000    0.04147    0.04147 =
         0.06436    0.01321    0.01321    0.01717
AFIX  43
H11   2    0.641418    0.358578    0.249999    10.50000   -1.20000
AFIX   0
HKLF 4




REM  A in P4(3)2(1)2
REM wR2 = 0.0583, GooF = S = 1.110, Restrained GooF = 1.110 for all data
REM R1 = 0.0226 for 1655 Fo > 4sig(Fo) and 0.0245 for all 1743 data
REM 115 parameters refined using 0 restraints

END

WGHT      0.0255      0.4259

REM Instructions for potential hydrogen bonds
EQIV $3 x, y-1, z
HTAB C4 Cl1_$3
EQIV $1 y-1, x+1, -z
HTAB C5 Cl1_$1

REM Highest difference peak  0.257,  deepest hole -0.166,  1-sigma level  0.048
Q1    1   0.4229  1.5615  0.0204  11.00000  0.05    0.26
Q2    1   0.4555  1.3512  0.0333  11.00000  0.05    0.23
Q3    1   0.5284  0.6240  0.2145  11.00000  0.05    0.22
Q4    1   0.4549  1.0377  0.1125  11.00000  0.05    0.21
Q5    1   0.4169  0.9696  0.1483  11.00000  0.05    0.21
;
_shelx_res_checksum              3028
_olex2_submission_special_instructions 'No special instructions were received'
